compound 3 [Dreyer et al., 1991]   Click here for help

GtoPdb Ligand ID: 7993

Compound class: Synthetic organic
Comment: This ligand is referred to as compound 3 in the reference [1], for which no PMID is available. It is an HMG-CoA reductase inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 113.87
Molecular weight 446.05
XLogP 3.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(CP(=O)(CCc1c(Cl)cc(cc1OCc1ccccc1)Cl)O)O
Isomeric SMILES OC(=O)C[C@@H](CP(=O)(CCc1c(Cl)cc(cc1OCc1ccccc1)Cl)O)O
InChI InChI=1S/C19H21Cl2O6P/c20-14-8-17(21)16(6-7-28(25,26)12-15(22)10-19(23)24)18(9-14)27-11-13-4-2-1-3-5-13/h1-5,8-9,15,22H,6-7,10-12H2,(H,23,24)(H,25,26)/t15-/m0/s1
InChI Key XKZCNQAYFRBCKR-HNNXBMFYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-4-[2-(2,4-dichloro-6-phenylmethoxyphenyl)ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL39102
GtoPdb PubChem SID 315661095
PubChem CID 44285652
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UniChem Connectivity Search for chemical match using the InChIKey XKZCNQAYFRBCKR-HNNXBMFYSA-N